Results 271 to 280 of about 764,877 (372)

Optimization of Cutoff Energy and K-Point Grid Parameters for DFT Study of Pristine and Mg-Doped Silicene

Princewill Chinagorom Onuike, Tijjani Adam, Abiodun Bamidele Fagbenro, Ekene Chukwuma Isiogu   +3 more
openalex   +2 more sources

Electronic and transport properties of Ti3C2O2-based strain sensor: A DFT-NEGF study [PDF]

Kaiyi Weng, Yawen Dai, Neng Li
openalex   +1 more source

Emergent Spin‐Glass Behavior in an Iron(II)‐Based Metal–Organic Framework Glass

Advanced Functional Materials, EarlyView.
A one‐pot, solvent‐free synthesis yields an Fe2+‐based metal‐organic framework (MOF) glass featuring a continuous random network structure. The material exhibits spin‐glass freezing at 14 K, driven by topological‐disorder and short‐range magnetic frustration, showcasing the potential of MOF glasses as a plattform for cooperative magnetic phenomena in ...
Chinmoy Das, Soma Salamon, Joachim Landers, Jan‐Benedikt Weiß, Wen‐Long Xue, Pascal Kolodzeiski, Roman Pallach, Heiko Wende, Sebastian Henke   +8 more
wiley   +1 more source

Understanding strain and composition effects in fuel cell catalysts using advanced electron microscopy and DFT [PDF]

BIO Web of Conferences
Zanre Alessandro, Varambhia Aaakash, Ozkaya Dogan, Luo Xiaonan, Lozano-Perez Sergio, Nicholls Rebecca J., Nellist Peter D.   +6 more
doaj   +1 more source

Iterative Amplitude Equalization for Frequency Estimation (IAE-DFT). [PDF]

Sensors (Basel)
Serea E, Donciu C, Temneanu MC.
europepmc   +1 more source

Self‐Trapped Hole Migration and Defect‐Mediated Thermal Quenching of Luminescence in α‐ and β‐Ga2O3

Advanced Functional Materials, EarlyView.
Temperature‐dependent photoluminescence and first‐principles calculations reveal self‐trapped hole migration as the microscopic origin of thermal quenching in α‐ and β‐Ga2O3. The low migration barrier in α‐Ga2O3 enables defect trapping and enhances blue luminescence, while the higher barrier in β‐Ga2O3 preserves ultraviolet emission at elevated ...
Nima Hajizadeh, Ymir K. Frodason, Clemens Petersen, Benjamin M. Janzen, Luca Sung‐Min Choi, Nils Bernhardt, Felix Nippert, Zbigniew Galazka, Joel B. Varley, Holger von Wenckstern, Lasse Vines, Markus R. Wagner   +11 more
wiley   +1 more source

Multi-phase dataset for bulk Ti and the Ti-6Al-4V alloy. [PDF]

Sci Data
Allen CS, Bartók AP.
europepmc   +1 more source

The Thermodynamic Aspect, the Temperature and the Solvent effects on the Chemical Reactivity of the Darzens Reaction between Isobutyraldehyde and Isopropyl Dibromoacetate: DFT Study.

, 2019
Mohammed El Idrissi
openalex   +1 more source

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

Journal of Chemical Theory and Computation, 2017
Jonathon Witte, N. Mardirossian, J. Neaton, M. Head‐Gordon   +3 more
semanticscholar   +1 more source

Unveiling Aggregation‐Induced Singlet Fission in Push–Pull Diketopyrrolopyrrole Water Dispersed Nanoaggregates and Thin Films

Advanced Functional Materials, EarlyView.
Aggregates of diketopyrrolopyrrole dipolar and quadrupolar systems exhibit panchromatic absorption spectra extending in the entire visible range. Upon aggregation in water and in the solid state, their fluorescence is almost completely quenched and their singlet excited state lifetime is significantly shortened.
Roberto Cantoni, Martina Alebardi, Eliana Maria D'Amato, Charu Popli, Yuvraj Patil, Pietro Mancini, Alessandro Di Michele, Anna Spalletti, Rajneesh Misra, Theodore Goodson, Benedetta Carlotti   +10 more
wiley   +1 more source